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[ CAS No. 78385-26-9 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 78385-26-9
Chemical Structure| 78385-26-9
Structure of 78385-26-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 78385-26-9 ]

CAS No. :78385-26-9 MDL No. :MFCD02684290
Formula : C5H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :MGBZKWOJRYGRTO-UHFFFAOYSA-N
M.W : 165.03 Pubchem ID :144860
Synonyms :

Calculated chemistry of [ 78385-26-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.73
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 1.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.59
Solubility : 4.23 mg/ml ; 0.0256 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 14.6 mg/ml ; 0.0886 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.07
Solubility : 1.39 mg/ml ; 0.00843 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 78385-26-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P264-P270-P280-P301+P312-P305+P351+P338-P501 UN#:3082
Hazard Statements:H302-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 78385-26-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 78385-26-9 ]
  • Downstream synthetic route of [ 78385-26-9 ]

[ 78385-26-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 3143-02-0 ]
  • [ 78385-26-9 ]
YieldReaction ConditionsOperation in experiment
95% With carbon tetrabromide; triphenylphosphine In dichloromethane at 0 - 20℃; for 0.333333 h; 10 ml (0.1 mol) of 3-methyl-3-(hydroxymethyl)oxetane and 36.58 g (0.11 mol) of carbone tetrabromide were dissolved in 100 ml of CH2Cl2. The solution was cooled to 0°C under nitrogen atmosphere, and 31.56 g (0.12 mol) of triphenylphosphine was gradually added thereto. The mixture was heated to room temperature and stirred for 20 minutes. After the reaction terminated, the solvent was removed under reduced pressure. 100 ml of ethylene acetate was added thereto and the mixture was filtered using celite to remove impurities. After the solvent was removed from the mixture, hexane was added thereto. The mixture was filtered using celite, and concentrated under reduced pressure. The resultant product was fractionally distilled to obtain 16 g of 3-methyl-3-(bromomethyl)oxetane (Yield: 95percent). NMR spectroscopy of the resulting product was: 1H NMR (CDCl3, 300MHz): δ4.46-4.38 (d+d, 4H), 3.65(s, 2H), 1.44(s, 3H).
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 11, p. 3631 - 3646
[2] Patent: EP1927592, 2008, A1, . Location in patent: Page/Page column 11
[3] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1981, p. 1406 - 1414
[4] Acta Chemica Scandinavica, 1991, vol. 45, # 1, p. 82 - 91
[5] Journal of Organic Chemistry, 1998, vol. 63, # 11, p. 3631 - 3646
[6] Patent: US2005/227997, 2005, A1, . Location in patent: Page/Page column 41
[7] Bulletin of the Chemical Society of Japan, 2011, vol. 84, # 1, p. 26 - 39
[8] Patent: WO2018/75698, 2018, A1,
  • 2
  • [ 77-85-0 ]
  • [ 78385-26-9 ]
Reference: [1] Acta Chemica Scandinavica, 1991, vol. 45, # 1, p. 82 - 91
[2] Journal of Fluorine Chemistry, 2016, vol. 190, p. 75 - 80
[3] Chemistry of Heterocyclic Compounds, 2017, vol. 53, # 6-7, p. 811 - 821[4] Khim. Geterotsikl. Soedin., 2017, vol. 53, # 6-7, p. 811 - 821,11
  • 3
  • [ 99314-44-0 ]
  • [ 78385-26-9 ]
YieldReaction ConditionsOperation in experiment
92% With sodium bromide In acetone for 30 h; Heating / reflux 25 g (97.53 mmol) of toluene-4-sulfonic acid 3-methyl-oxetane-3-yl methyl ester synthesized according to Synthesis Example 1 and 50.18 g (0.49 mol) of NaBr were added to 250 ml of acetone, and the mixture was stirred under reflux for 30 hours. The obtained precipitate was filtered, and the mixture was observed until the mixture become colorless by adding charcoal. The charcoal was filtered and the solvent was removed under reduced pressure to obtain 14.8 g of 3-methyl-3-(bromomethyl)oxetane (Yield: 92percent). NMR spectroscopy of the resulting product was: 1H NMR (CDCl3, 300MHz): δ4.46-4.38 (d+d, 4H), 3.65(s, 2H), 1.44(s, 3H).
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 11, p. 3631 - 3646
[2] Patent: EP1927592, 2008, A1, . Location in patent: Page/Page column 11
[3] Bulletin of the Chemical Society of Japan, 2011, vol. 84, # 1, p. 26 - 39
[4] Tetrahedron, 2002, vol. 58, # 35, p. 7049 - 7064
[5] Patent: WO2018/75698, 2018, A1, . Location in patent: Paragraph 00272
  • 4
  • [ 3143-02-0 ]
  • [ 558-13-4 ]
  • [ 603-35-0 ]
  • [ 78385-26-9 ]
Reference: [1] Patent: EP1081137, 2001, A1,
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